133561689
  -OEChem-06252205322D

 78 81  0     1  0  0  0  0  0999 V2000
    8.0622   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -3.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -4.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -3.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 58  1  0  0  0  0
  7 19  1  0  0  0  0
  7 59  1  0  0  0  0
  8 21  1  0  0  0  0
  8 60  1  0  0  0  0
  9 22  1  0  0  0  0
  9 61  1  0  0  0  0
 10 24  1  0  0  0  0
 10 64  1  0  0  0  0
 11 27  2  0  0  0  0
 12 40  1  0  0  0  0
 12 77  1  0  0  0  0
 13 42  1  0  0  0  0
 13 78  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 29 67  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 68  1  0  0  0  0
 32 35  1  0  0  0  0
 32 69  1  0  0  0  0
 33 36  2  0  0  0  0
 33 70  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 40  1  0  0  0  0
 38 74  1  0  0  0  0
 39 41  2  0  0  0  0
 39 75  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
867

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [5-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-4-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (<I>Z</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[5-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(hydroxymethyl)-4-[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-6-(2-phenylethoxy)oxan-3-yl] (Z)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(3,4-dihydroxyphenyl)acrylic acid [5-hydroxy-2-methylol-6-phenethoxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-12-11-16-5-3-2-4-6-16)40-20(14-30)26(27)41-21(33)10-8-17-7-9-18(31)19(32)13-17/h2-10,13,15,20,22-32,34-37H,11-12,14H2,1H3/b10-8-

> <PUBCHEM_IUPAC_INCHIKEY>
UKRDIRUVTNZWOU-NTMALXAHSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
592.21559120

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O13

> <PUBCHEM_MOLECULAR_WEIGHT>
592.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC=CC=C4)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)CO)OCCC4=CC=CC=C4)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
205

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.21559120

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  3
18  1  3
17  24  3
23  25  3
30  32  8
30  33  8
32  35  8
33  36  8
34  38  8
34  39  8
35  37  8
36  37  8
38  40  8
39  41  8
15  4  3
40  42  8
41  42  8
20  5  3
16  6  3
19  7  3
21  8  3
22  9  3

$$$$
